2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid

C38H44F2N10O5 — CID 176983838

About 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176983838) has the molecular formula C38H44F2N10O5 and a molecular weight of 758.83 g/mol. Its IUPAC name is 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176983838
• Molecular Formula: C38H44F2N10O5
• Molecular Weight: 758.83 g/mol
• Exact Mass: 758.35
• IUPAC Name: 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)OC3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)C1
• InChI: InChI=1S/C38H44F2N10O5/c1-23(51)48-15-9-32-31(22-48)35(49-10-3-4-24-16-29(26-20-43-45(2)21-26)30(34(39)40)17-33(24)49)44-50(32)27-5-11-47(12-6-27)38(54)55-28-7-13-46(14-8-28)37-41-18-25(19-42-37)36(52)53/h16-21,27-28,34H,3-15,22H2,1-2H3,(H,52,53)
• InChIKey: KGHAYYQJBOLUSW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 155.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.83
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid (CID 176983838) is 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)OC3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)C1.

What is the InChIKey of 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is KGHAYYQJBOLUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N10O5/c1-23(51)48-15-9-32-31(22-48)35(49-10-3-4-24-16-29(26-20-43-45(2)21-26)30(34(39)40)17-33(24)49)44-50(32)27-5-11-47(12-6-27)38(54)55-28-7-13-46(14-8-28)37-41-18-25(19-42-37)36(52)53/h16-21,27-28,34H,3-15,22H2,1-2H3,(H,52,53).

What are the key properties of 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 758.83 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).